1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

C19H20F4N8O2 — CID 170788737

IUPAC1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)[C@@H]1CCN(c2cnc3[nH]ncc3n2)C[C@@H]1F
InChIInChI=1S/C19H20F4N8O2/c1-29-8-10(19(21,22)23)5-12(17(29)32)27-18(33)30(2)14-3-4-31(9-11(14)20)15-7-24-16-13(26-15)6-25-28-16/h5-8,11,14H,3-4,9H2,1-2H3,(H,27,33)(H,24,25,28)/t11-,14+/m0/s1
InChIKeyBURDRSRMXPHGQC-SMDDNHRTSA-N
MW468.42 g/mol
LogP2.15
Rot. Bonds3

About 1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 170788737) has the molecular formula C19H20F4N8O2 and a molecular weight of 468.42 g/mol. Its IUPAC name is 1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID170788737
Molecular FormulaC19H20F4N8O2
Molecular Weight468.42 g/mol
Exact Mass468.16
IUPAC Name1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)[C@@H]1CCN(c2cnc3[nH]ncc3n2)C[C@@H]1F
InChIInChI=1S/C19H20F4N8O2/c1-29-8-10(19(21,22)23)5-12(17(29)32)27-18(33)30(2)14-3-4-31(9-11(14)20)15-7-24-16-13(26-15)6-25-28-16/h5-8,11,14H,3-4,9H2,1-2H3,(H,27,33)(H,24,25,28)/t11-,14+/m0/s1
InChIKeyBURDRSRMXPHGQC-SMDDNHRTSA-N
XLogP2.15
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 170788737) is 1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is CN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)[C@@H]1CCN(c2cnc3[nH]ncc3n2)C[C@@H]1F.
What is the InChIKey of 1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is BURDRSRMXPHGQC-SMDDNHRTSA-N. The full InChI is InChI=1S/C19H20F4N8O2/c1-29-8-10(19(21,22)23)5-12(17(29)32)27-18(33)30(2)14-3-4-31(9-11(14)20)15-7-24-16-13(26-15)6-25-28-16/h5-8,11,14H,3-4,9H2,1-2H3,(H,27,33)(H,24,25,28)/t11-,14+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 468.42 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyrazin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 170788737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).